6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine

C16H17BBrFN2O2 — CID 171109981

IUPAC6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine
SMILESCC1(C)OB(C(F)=Cc2ccc3cc(Br)cnc3n2)OC1(C)C
InChIInChI=1S/C16H17BBrFN2O2/c1-15(2)16(3,4)23-17(22-15)13(19)8-12-6-5-10-7-11(18)9-20-14(10)21-12/h5-9H,1-4H3
InChIKeySEVKYOAUHPHRDN-UHFFFAOYSA-N
MW379.04 g/mol
LogP4.33
Rot. Bonds2

About 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine

6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine (PubChem CID 171109981) has the molecular formula C16H17BBrFN2O2 and a molecular weight of 379.04 g/mol. Its IUPAC name is 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine.

Molecular Properties

Compound Name6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine
PubChem CID171109981
Molecular FormulaC16H17BBrFN2O2
Molecular Weight379.04 g/mol
Exact Mass378.06
IUPAC Name6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine
SMILESCC1(C)OB(C(F)=Cc2ccc3cc(Br)cnc3n2)OC1(C)C
InChIInChI=1S/C16H17BBrFN2O2/c1-15(2)16(3,4)23-17(22-15)13(19)8-12-6-5-10-7-11(18)9-20-14(10)21-12/h5-9H,1-4H3
InChIKeySEVKYOAUHPHRDN-UHFFFAOYSA-N
XLogP4.33
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.04
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(3-Bromophenyl)-7-methylpyrido[2,3-d]pyrimidine
CID 44435028
3-Bromo-1,8-naphthyridine
CID 3446442
4-Bromo-2-methyl-1,8-naphthyridine
CID 121553697
4-Bromo-1,8-naphthyridine
CID 12422527
2-(4-Bromophenyl)-7-methylpyrido[2,3-d]pyrimidine
CID 44435030
6-Bromo-2,4-diphenyl-3-(trifluoromethyl)-1,8-naphthyridine
CID 176424552
2-(4-Bromophenyl)-4-phenyl-3-(trifluoromethyl)-1,8-naphthyridine
CID 176424559
4-(3-Bromophenyl)-2-phenyl-3-(trifluoromethyl)-1,8-naphthyridine
CID 176424572
2-(4-Bromophenyl)-1,8-naphthyridine
CID 12376330
2-(3-Bromophenyl)-4-phenyl-1,8-naphthyridine
CID 17759400
6-Bromo-2-methyl-1,8-naphthyridine
CID 45118007
3-Bromo-2-methyl-1,8-naphthyridine
CID 818282

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine?
The IUPAC name of 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine (CID 171109981) is 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine.
What is the SMILES notation for 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine?
The canonical SMILES for 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine is CC1(C)OB(C(F)=Cc2ccc3cc(Br)cnc3n2)OC1(C)C.
What is the InChIKey of 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine?
The InChIKey is SEVKYOAUHPHRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BBrFN2O2/c1-15(2)16(3,4)23-17(22-15)13(19)8-12-6-5-10-7-11(18)9-20-14(10)21-12/h5-9H,1-4H3.
What are the key properties of 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine?
6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine has a molecular weight of 379.04 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine is sourced from PubChem (CID 171109981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).